4-bromo-3-methyl-2-nitrophenol

• ChemBase ID: 292726
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: Cc1c(Br)ccc(O)c1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(O)ccc(c1C)Br
• InChI: InChI=1S/C7H6BrNO3/c1-4-5(8)2-3-6(10)7(4)9(11)12/h2-3,10H,1H3
• InChIKey: HXNNJFUSAYWUFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methyl-2-nitrophenol
• IUPAC Traditional name: 4-bromo-3-methyl-2-nitrophenol
• Synonyms: 4-Bromo-3-methyl-2-nitrophenol

Database IDs

• CAS Number: 85598-12-5
• PubChem SID: 180678257
• PubChem CID: 13088179

CALCULATED PROPERTIES

• Acid pKa: 6.385228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8391688
• LogD (pH = 7.4): 1.8753027
• Log P: 2.8918388
• Molar Refractivity: 47.0234 cm^3
• Polarizability: 17.630198 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%